44,344 research outputs found
Anisotropic constitutive relationships in energetic materials: PETN and HMX
This paper presents results of first-principles density functional calculations of the equation of state (EOS) of PETN-I and beta-HMX. The isotropic EOS for hydrostatic compression has been extended to include uniaxial compressions in the [100], [010], [001], [110], [101], [011], and [111] directions up to compression ratio V/V0 = 0.70. Equilibrium properties, including lattice parameters and elastic constants, as well as hydrostatic EOS are in good agreement with available experimental data. The shear stresses of uniaxially compressed PETN-I and beta-HMX have been evaluated and their behavior as a function of compression ratio has been used to make predictions of shock sensitivity of these EMs. A comparison of predicted sensitivities with available experimental data has also been performed
First-principles anisotropic constitutive relationships in β-cyclotetramethylene tetranitramine (β-HMX)
First-principles density functional theory calculations have been performed to obtain constitutive relationships in the crystalline energetic material β-cyclotetramethylene tetranitramine (β-HMX). In addition to hydrostatic loading, uniaxial compressions in the directions normal to the {100}, {010}, {001}, {110}, {101}, {011}, and {111} planes have been performed to investigate the anisotropic equation of state (EOS). The calculated lattice parameters and hydrostatic EOS are in reasonable agreement with the available experimental data. The uniaxial compression data show a significant anisotropy in the principal stresses, change in energy, band gap, and shear stresses, which might lead to the anisotropy of the elastic-plastic shock transition and shock sensitivity of β-HMX
Nanoscale Molecular Dynamics Simulaton of Shock Compression of Silicon
We report results of molecular dynamics simulation of shock wave propagation
in silicon in [100], [110], and [111] directions obtained using a classical
environment-dependent interatomic potential (EDIP). Several regimes of
materials response are classified as a function of shock wave intensity using
the calculated shock Hugoniot. Shock wave structure in [100] and [111]
directions exhibit usual evolution as a function of piston velocity. At piston
velocities km/s the shock wave consists of a fast elastic precursor followed by
a slower plastic front. At larger piston velocities the single overdriven
plastic wave propagates through the crystal causing amorphitization of Si.
However, the [110] shock wave exhibits an anomalous materials response at
intermediate piston velocities around km/s which is characterized by the
absence of plastic deformations
First-principles investigation of anisotropic constitutive relationships in pentaerythritol tetranitrate
First-principles density functional theory (DFT) calculations have been used to obtain the constitutive relationships of pentaerythritol tetranitrate (PETN-I), a crystalline energetic material. The isotropic equation of state (EOS) for hydrostatic compression has been extended to include uniaxial compressions in the , , , , , , and crystallographic directions up to a compression ratio of V/V0=0.70. DFT predicts equilibrium properties such as lattice parameters and elastic constants, as well as the hydrostatic EOS, in agreement with available experimental data. Our results show a substantial anisotropy of various properties of PETN-I upon uniaxial compression. To characterize the anisotropic traits of PETN, different physical properties of the uniaxially compressed crystal such as the energy per atom, band gap, and stress tensor have been evaluated as a function of compression ratio. The maximum shear stresses were calculated and examined for a correlation with the anisotropy in shock-initiation sensitivity
Density functional theory calculations of anisotropic constitutive relationships in alpha-cyclotrimethylenetrinitramine
Constitutive relationships in the crystalline energetic material alpha-cyclotrimethylenetrinitramine (alpha-RDX) have been investigated using first-principles density functional theory. The equilibrium properties of alpha-RDX including unit cell parameters and bulk modulus, as well as the hydrostatic equation of state (EOS), have been obtained and compared with available experimental data. The isotropic EOS has been extended to include the anisotropic response of alpha-RDX by performing uniaxial compressions normal to several low-index planes, {100}, {010}, {001}, {110}, {101}, {011}, and {111}, in the Pbca space group. The uniaxial-compression data exhibit a considerable anisotropy in the principal stresses, changes in energy, band gaps, and shear stresses, which might play a role in the anisotropic behavior of alpha-RDX under shock loading
Calculation of reduced density matrices from correlation functions
It is shown that for solvable fermionic and bosonic lattice systems, the
reduced density matrices can be determined from the properties of the
correlation functions. This provides the simplest way to these quantities which
are used in the density-matrix renormalization group method.Comment: 4 page
Molecular dynamics simulations of an anomalous response of diamond to shock compression
We performed molecular dynamics simulations of shock wave propagation in diamond in the [110] crystallographic direction and observed an anomalous response of the material. This regime is characterized by absence of plastic deformation in the intermediate interval of shock wave intensities between shear-deformation and overdriven rehybridization shock wave regimes
Photon Sorting, Efficient Bell Measurements and a Deterministic CZ Gate using a Passive Two-level Nonlinearity
Although the strengths of optical non-linearities available experimentally
have been rapidly increasing in recent years, significant challenges remain to
using such non-linearities to produce useful quantum devices such as efficient
optical Bell state analysers or universal quantum optical gates. Here we
describe a new approach that avoids the current limitations by combining strong
non-linearities with active Gaussian operations in efficient protocols for Bell
state analysers and Controlled-Sign gates
Phase diagram of a 1 dimensional spin-orbital model
We study a 1 dimensional spin-orbital model using both analytical and
numerical methods. Renormalization group calculations are performed in the
vicinity of a special integrable point in the phase diagram with SU(4)
symmetry. These indicate the existence of a gapless phase in an extended region
of the phase diagram, missed in previous studies. This phase is SU(4) invariant
at low energies apart from the presence of different velocities for spin and
orbital degrees of freedom. The phase transition into a gapped dimerized phase
is in a generalized Kosterlitz-Thouless universality class. The phase diagram
of this model is sketched using the density matrix renormalization group
technique.Comment: 11 pages, 5 figures, new references adde
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